%nprocshared=24
%mem=115GB
%chk=NiBrdppfPPh3+rad_t_scanCNi_2_s96ts_bbt_m06
#p M06/genecp nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full sp scrf(smd,solvent=benzene)

NiBr(dppf)(PPh3) + PhCH2CH2 radical - sp t - scan C-Ni finer - s96 sp t - opt oss ts - bbt m06

0 3
 Ni                -0.28995500    0.42684800   -0.25811800
 Fe                 3.77153100    1.15764300   -1.91786900
 P                  1.49352900    1.57987300    0.75563300
 P                  0.99882000   -1.02144200   -1.80304400
 C                  2.99636000    2.02963100   -0.19893700
 C                  2.53533800   -0.36222800   -2.58177100
 C                 -0.04723700   -1.59409400   -3.23165300
 C                 -0.64905200   -2.86357300   -3.19664300
 H                 -0.40956500   -3.55219100   -2.39820400
 C                 -1.53910600   -3.27023600   -4.19063100
 H                 -1.99313100   -4.25623800   -4.13153100
 C                 -1.83919600   -2.41846400   -5.25377600
 H                 -2.53489000   -2.73031100   -6.02836000
 C                 -1.22900800   -1.16517100   -5.31474400
 H                 -1.44363700   -0.49090700   -6.13963400
 C                 -0.34488800   -0.75417000   -4.31560300
 H                  0.07571700    0.23873100   -4.36828500
 C                  1.73029500   -2.62124100   -1.21691800
 C                  2.18330800   -3.60854900   -2.11171900
 H                  2.02573200   -3.48501900   -3.17843700
 C                  2.84466200   -4.74054300   -1.64128200
 H                  3.18416300   -5.49626300   -2.34484400
 C                  3.08583400   -4.89803700   -0.27171800
 H                  3.60725200   -5.77952400    0.09219200
 C                  2.65780900   -3.91668200    0.61975500
 H                  2.83696300   -4.02193900    1.68591900
 C                  1.98209700   -2.79019300    0.14432200
 H                  1.65492400   -2.03246300    0.83726600
 C                  2.67717900    0.65566900   -3.58439300
 H                  1.88508200    1.29023300   -3.94978100
 C                  4.05649500    0.76302800   -3.92220100
 H                  4.47775100    1.47900800   -4.61596600
 C                  4.78762100   -0.16852400   -3.12731500
 H                  5.86258000   -0.29398000   -3.11357700
 C                  3.85945500   -0.86077100   -2.29994700
 H                  4.10793500   -1.61929600   -1.57313400
 C                  4.33647800    1.55102600    0.02132400
 H                  4.62810300    0.79984300    0.74030300
 C                  5.20739000    2.21703700   -0.88914200
 H                  6.27037800    2.04068000   -0.99060400
 C                  4.41879100    3.09769000   -1.68812900
 H                  4.77570300    3.70406100   -2.51030700
 C                  3.05869200    2.97259800   -1.28198500
 H                  2.20954300    3.43467700   -1.76304000
 C                  0.95726500    3.19157700    1.49539700
 C                  0.68755400    3.31143000    2.86852400
 H                  0.90350600    2.48923900    3.54257800
 C                  0.13831000    4.48531800    3.38831900
 H                 -0.05885200    4.55771000    4.45489800
 C                 -0.15934200    5.55631400    2.54521300
 H                 -0.59033400    6.46843800    2.94899800
 C                  0.09326800    5.44295700    1.17601200
 H                 -0.14719200    6.26349200    0.50550100
 C                  0.64106600    4.27141000    0.65344100
 H                  0.78085500    4.18732100   -0.41806400
 C                  2.23660700    0.74831400    2.23334700
 C                  1.69935800   -0.46566600    2.66904300
 H                  0.87135400   -0.89218900    2.11871400
 C                  2.19973700   -1.11981700    3.79697900
 H                  1.76395400   -2.06581800    4.10786400
 C                  3.25175400   -0.55165100    4.51435500
 H                  3.64901200   -1.05259800    5.39309900
 C                  3.79023400    0.67298800    4.10259500
 H                  4.60261200    1.12594600    4.66462800
 C                  3.28597400    1.31994400    2.97520100
 H                  3.70169700    2.27551500    2.67064100
 P                 -1.82971800   -1.05581500    0.49734700
 C                 -2.52798700   -0.66809600    2.16666300
 C                 -1.67717500   -0.00443300    3.06027700
 C                 -3.76051100   -1.14169600    2.63768600
 C                 -2.02626400    0.15229600    4.40222100
 H                 -0.74715200    0.41047700    2.69298700
 C                 -4.11748000   -0.97185900    3.97372200
 H                 -4.46272500   -1.61343900    1.96323300
 C                 -3.24635100   -0.33975700    4.86465200
 H                 -1.34826400    0.66967400    5.07609400
 H                 -5.08547600   -1.32549100    4.31667500
 H                 -3.52824700   -0.21425600    5.90661100
 C                 -3.18995900   -1.28934700   -0.72189800
 C                 -3.11099700   -0.55805200   -1.91792200
 C                 -4.24657700   -2.20055900   -0.55113500
 C                 -4.09253000   -0.69973000   -2.90006900
 H                 -2.27584300    0.11384400   -2.09638100
 C                 -5.23043700   -2.33347200   -1.53001400
 H                 -4.28406100   -2.83563700    0.32772500
 C                 -5.15997100   -1.57591300   -2.70296400
 H                 -4.00487800   -0.13249000   -3.82137300
 H                 -6.04530600   -3.03724800   -1.38200500
 H                 -5.92539800   -1.68519900   -3.46680200
 C                 -1.31617600   -2.80738700    0.87330100
 C                 -0.72428400   -3.12500400    2.10864800
 C                 -1.48430300   -3.83642700   -0.06353200
 C                 -0.28274100   -4.41935900    2.37779000
 H                 -0.62722300   -2.36784800    2.87911500
 C                 -1.03438800   -5.13087600    0.20306000
 H                 -1.98505200   -3.63162400   -1.00101100
 C                 -0.42286900   -5.42637300    1.42081300
 H                  0.16889500   -4.64121600    3.34148800
 H                 -1.16934500   -5.90851900   -0.54405300
 H                 -0.06957700   -6.43271200    1.62733800
 Br                -0.26476200    2.21679800   -2.61089800
 C                 -1.77597700    1.98638500    0.17556800
 H                 -2.45158600    1.72576200   -0.63520400
 H                 -1.07607100    2.72216600   -0.19437600
 C                 -2.47943900    2.51355600    1.41096200
 H                 -1.87994300    2.35797200    2.31303700
 H                 -2.48586900    3.61186800    1.29664000
 C                 -3.91108500    2.08593800    1.68327700
 C                 -4.74663700    1.52218900    0.71008900
 C                 -4.44853700    2.30503600    2.96037400
 C                 -6.06094700    1.15781600    1.01150800
 H                 -4.37530100    1.34190000   -0.29171500
 C                 -5.76292900    1.95506300    3.26445100
 H                 -3.81587100    2.73889100    3.73136100
 C                 -6.57608000    1.36898100    2.29083000
 H                 -6.67717400    0.70335800    0.23958900
 H                 -6.14893900    2.12707300    4.26641500
 H                 -7.59878200    1.08566600    2.52670100

Ni Fe Br P C H 0
6-311+G(d,p)
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